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ID: ALA68399
Max Phase: Preclinical
Molecular Formula: C16H22N4O2
Molecular Weight: 302.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
Standard InChI: InChI=1S/C16H22N4O2/c1-11(2)5-6-20-9-14(19-10-20)13(16(21)22)7-12-3-4-15(17)18-8-12/h3-4,8-11,13H,5-7H2,1-2H3,(H2,17,18)(H,21,22)
Standard InChI Key: FUZLEHIZFGSVSF-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 302.38 | Molecular Weight (Monoisotopic): 302.1743 | AlogP: 2.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.03 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.86 | CX Basic pKa: 7.65 | CX LogP: 0.57 | CX LogD: 0.49 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: 0.01 |
References
| 1. Nantermet PG, Barrow JC, Lindsley SR, Young M, Mao SS, Carroll S, Bailey C, Bosserman M, Colussi D, McMasters DR, Vacca JP, Selnick HG.. (2004) Imidazole acetic acid TAFIa inhibitors: SAR studies centered around the basic P(1)(') group., 14 (9): [PMID:15080996] [10.1016/j.bmcl.2004.02.033] |
| 2. Barrow JC, Nantermet PG, Stauffer SR, Ngo PL, Steinbeiser MA, Mao SS, Carroll SS, Bailey C, Colussi D, Bosserman M, Burlein C, Cook JJ, Sitko G, Tiller PR, Miller-Stein CM, Rose M, McMasters DR, Vacca JP, Selnick HG.. (2003) Synthesis and evaluation of imidazole acetic acid inhibitors of activated thrombin-activatable fibrinolysis inhibitor as novel antithrombotics., 46 (25): [PMID:14640538] [10.1021/jm034141y] |
| 3. Barrow JC, Nantermet PG, Stauffer SR, Ngo PL, Steinbeiser MA, Mao SS, Carroll SS, Bailey C, Colussi D, Bosserman M, Burlein C, Cook JJ, Sitko G, Tiller PR, Miller-Stein CM, Rose M, McMasters DR, Vacca JP, Selnick HG.. (2003) Synthesis and evaluation of imidazole acetic acid inhibitors of activated thrombin-activatable fibrinolysis inhibitor as novel antithrombotics., 46 (25): [PMID:14640538] [10.1021/jm034141y] |
